Inorganic Solid Phases

[Ge_46−xP_x]Se_8−y☐_y, x = 15.4(1), y= 0-2.65; Ge_30.70(5)P_15.30(5)Se_7.970(4) (Ge_15.3P_7.7Se₄, T = 173(2) K) Crystal Structure

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General Information

Phase Label(s): Ge_15.3P_7.7Se₄
Structure Class(es): clathrate
Classification by Properties: –
Mineral Name(s): –
Pearson Symbol: cF432
Space Group: 202
Phase Prototype: Ge₁₂(Ge_0.40P_0.60)₈P₃Te_2.96
Measurement Detail(s): automatic diffractometer; 9913 (determination of cell parameters), automatic diffractometer; Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 173(2) K (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): selenide
Interpretation Detail(s): complete structure determined; composition dependence studied, full-matrix least-squares refinement; 58 variables; 2699 reflections; I > 2σ(I), R = 0.0290; wR = 0.0541
Sample Detail(s): sample prepared from Ge, Se, P red, single crystal (determination of cell parameters), single crystal, 0.03×0.03×0.03 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: Ge_15.3P_7.7Se₄
Alphabetic Formula: Ge_15.3P_7.7Se₄
Published Formula: [Ge_46−xP_x]Se_8−y☐_y, x = 15.4(1), y= 0-2.65; Ge_30.70(5)P_15.30(5)Se_7.970(4)
Refined Formula: Ge_15.35P_7.65Se_3.99
Wyckoff Sequence: 202,ih⁴f⁴cba
Z Formula Units: 16
Density: ρ = 5.25 Mg·m⁻³

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Crystallographic Data

Cell Parameters

	Published Data	Standardized Data
	Published Data	Unit Cell	Niggli-Reduced Cell
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a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site	Element	Wyckoff Symbol	Symmetry	X	Y	Z	Occupation	Co-ord. No.	Atomic Env.
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Published

Site	Element	Wyckoff Symbol	Symmetry	X	Y	Z	Occupation
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Displacement Parameters

Isotropic

Site	Published U [nm²]	Type	Computed B_eq [nm²]
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Anisotropic

Site	U₁₁ [nm²]	U₂₂ [nm²]	U₃₃ [nm²]	U₁₂ [nm²]	U₁₃ [nm²]	U₂₃ [nm²]
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Experimental Details

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Reference

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3D Interactive Structure

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About this content

Database name

PAULING FILE Multinaries Edition – 2012

Dataset ID

sd_1636023

Copyright

©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

Chief Editor

Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

villars.mpds@bluewin.ch

Credits

SpringerMaterials Release 2016.

Project Coordinator: Shuichi Iwata

Section-Editor: Karin Cenzual (Crystal Structures)

Cite this content

Pierre Villars (Chief Editor), PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg (ed.) SpringerMaterials [Ge46−xPx]Se8−y☐y, x = 15.4(1), y= 0-2.65; Ge30.70(5)P15.30(5)Se7.970(4) (Ge15.3P7.7Se4, T = 173(2) K) Crystal Structure sd_1636023 (Springer-Verlag GmbH, Heidelberg, © 2016)

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